2-[(5S,6R,8R,8aS)-6-hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid

C15H20O4 — CID 95790069

IUPAC2-[(5S,6R,8R,8aS)-6-hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC2=C(C)C(=O)C[C@H]2[C@H](C)C[C@H]1O
InChIInChI=1S/C15H20O4/c1-7-4-14(17)12(9(3)15(18)19)5-11-8(2)13(16)6-10(7)11/h7,10,12,14,17H,3-6H2,1-2H3,(H,18,19)/t7-,10+,12+,14-/m1/s1
InChIKeyXZYBSTWAAUDUQG-HYHDQQEUSA-N
MW264.32 g/mol
LogP1.94
Rot. Bonds2

About 2-[(5S,6R,8R,8aS)-6-hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid

2-[(5S,6R,8R,8aS)-6-hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid (PubChem CID 95790069) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[(5S,6R,8R,8aS)-6-hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(5S,6R,8R,8aS)-6-hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid
PubChem CID95790069
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name2-[(5S,6R,8R,8aS)-6-hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC2=C(C)C(=O)C[C@H]2[C@H](C)C[C@H]1O
InChIInChI=1S/C15H20O4/c1-7-4-14(17)12(9(3)15(18)19)5-11-8(2)13(16)6-10(7)11/h7,10,12,14,17H,3-6H2,1-2H3,(H,18,19)/t7-,10+,12+,14-/m1/s1
InChIKeyXZYBSTWAAUDUQG-HYHDQQEUSA-N
XLogP1.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S,6R,8R,8aS)-6-hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid?
The IUPAC name of 2-[(5S,6R,8R,8aS)-6-hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid (CID 95790069) is 2-[(5S,6R,8R,8aS)-6-hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(5S,6R,8R,8aS)-6-hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(5S,6R,8R,8aS)-6-hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid is C=C(C(=O)O)[C@@H]1CC2=C(C)C(=O)C[C@H]2[C@H](C)C[C@H]1O.
What is the InChIKey of 2-[(5S,6R,8R,8aS)-6-hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid?
The InChIKey is XZYBSTWAAUDUQG-HYHDQQEUSA-N. The full InChI is InChI=1S/C15H20O4/c1-7-4-14(17)12(9(3)15(18)19)5-11-8(2)13(16)6-10(7)11/h7,10,12,14,17H,3-6H2,1-2H3,(H,18,19)/t7-,10+,12+,14-/m1/s1.
What are the key properties of 2-[(5S,6R,8R,8aS)-6-hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid?
2-[(5S,6R,8R,8aS)-6-hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,6R,8R,8aS)-6-hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid is sourced from PubChem (CID 95790069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).